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	hartrees
Energy at 0K	-589.541982
Energy at 298.15K	-589.551940
Nuclear repulsion energy	284.614678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3123	9.49
2	A	3082	3031	1.30
3	A	3076	3025	5.52
4	A	3074	3024	8.52
5	A	3002	2953	12.93
6	A	2993	2943	9.96
7	A	2971	2922	12.68
8	A	1702	1674	15.41
9	A	1505	1481	8.50
10	A	1472	1448	6.26
11	A	1451	1427	24.89
12	A	1434	1410	6.21
13	A	1402	1379	23.29
14	A	1314	1293	1.22
15	A	1284	1263	6.97
16	A	1237	1216	20.60
17	A	1085	1067	5.30
18	A	1068	1051	1.86
19	A	1006	989	13.41
20	A	948	932	4.54
21	A	731	719	8.73
22	A	657	646	1.73
23	A	505	497	0.21
24	A	333	328	1.80
25	A	253	249	0.53
26	A	118	117	0.34
27	A	3084	3034	14.37
28	A	3054	3004	1.31
29	A	3016	2967	7.30
30	A	1492	1468	15.52
31	A	1257	1236	0.32
32	A	1164	1145	0.10
33	A	1026	1010	0.03
34	A	989	973	14.71
35	A	928	913	63.20
36	A	881	867	3.61
37	A	791	778	10.19
38	A	543	534	20.83
39	A	251	247	0.05
40	A	157	155	1.26
41	A	58	57	0.05
42	A	21	21	1.95

Atom	x (Å)	y (Å)	z (Å)
H1	-3.844	-0.902	0.000
H2	-2.530	0.428	0.000
C3	-2.782	-0.640	0.000
H4	-2.099	-2.635	0.000
C5	-1.831	-1.568	0.000
H6	0.110	-1.735	0.896
H7	0.110	-1.735	-0.896
C8	-0.370	-1.296	0.000
S9	0.000	0.542	0.000
H10	2.163	-0.187	0.901
H11	2.163	-0.187	-0.901
C12	1.870	0.380	0.000
H13	3.564	1.725	0.000
H14	2.136	2.332	-0.895
H15	2.136	2.332	0.895
C16	2.461	1.773	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8694	1.0938	2.4587	2.1200	4.1391	4.1391	3.4961	4.1059	6.1159	6.1159	5.8552	7.8598	6.8566	6.8566	6.8484
H2	1.8694		1.0975	3.0931	2.1155	3.5295	3.5295	2.7641	2.5327	4.8184	4.8184	4.4000	6.2308	5.1183	5.1183	5.1690
C3	1.0938	1.0975		2.1082	1.3288	3.2198	3.2198	2.4995	3.0224	5.0466	5.0466	4.7617	6.7723	5.8151	5.8151	5.7712
H4	2.4587	3.0931	2.1082		1.0994	2.5483	2.5483	2.1869	3.8076	4.9970	4.9970	4.9837	7.1471	6.5881	6.5881	6.3418
C5	2.1200	2.1155	1.3288	1.0994		2.1448	2.1448	1.4864	2.7941	4.3213	4.3213	4.1821	6.3211	5.6348	5.6348	5.4391
H6	4.1391	3.5295	3.2198	2.5483	2.1448		1.7925	1.1077	2.4500	2.5713	3.1372	2.8935	4.9707	4.8841	4.5439	4.3169
H7	4.1391	3.5295	3.2198	2.5483	2.1448	1.7925		1.1077	2.4500	3.1372	2.5713	2.8935	4.9707	4.5439	4.8841	4.3169
C8	3.4961	2.7641	2.4995	2.1869	1.4864	1.1077	1.1077		1.8749	2.9082	2.9082	2.7969	4.9602	4.4990	4.4990	4.1749
S9	4.1059	2.5327	3.0224	3.8076	2.7941	2.4500	2.4500	1.8749		2.4541	2.4541	1.8766	3.7554	2.9268	2.9268	2.7515
H10	6.1159	4.8184	5.0466	4.9970	4.3213	2.5713	3.1372	2.9082	2.4541		1.8020	1.1041	2.5359	3.0935	2.5191	2.1772
H11	6.1159	4.8184	5.0466	4.9970	4.3213	3.1372	2.5713	2.9082	2.4541	1.8020		1.1041	2.5359	2.5191	3.0935	2.1772
C12	5.8552	4.4000	4.7617	4.9837	4.1821	2.8935	2.8935	2.7969	1.8766	1.1041	1.1041		2.1638	2.1639	2.1639	1.5132
H13	7.8598	6.2308	6.7723	7.1471	6.3211	4.9707	4.9707	4.9602	3.7554	2.5359	2.5359	2.1638		1.7911	1.7911	1.1042
H14	6.8566	5.1183	5.8151	6.5881	5.6348	4.8841	4.5439	4.4990	2.9268	3.0935	2.5191	2.1639	1.7911		1.7891	1.1040
H15	6.8566	5.1183	5.8151	6.5881	5.6348	4.5439	4.8841	4.4990	2.9268	2.5191	3.0935	2.1639	1.7911	1.7891		1.1040
C16	6.8484	5.1690	5.7712	6.3418	5.4391	4.3169	4.3169	4.1749	2.7515	2.1772	2.1772	1.5132	1.1042	1.1040	1.1040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.106	H1	C3	C5	121.820
H2	C3	C5	121.074	C3	C5	H4	120.209
C3	C5	C8	125.116	H4	C5	C8	114.675
C5	C8	H6	110.697	C5	C8	H7	110.697
C5	C8	S9	111.936	H6	C8	H7	108.020
H6	C8	S9	107.667	H7	C8	S9	107.667
C8	S9	C12	96.411	S9	C12	H10	108.015
S9	C12	H11	108.015	S9	C12	C16	108.042
H10	C12	H11	109.379	H10	C12	C16	111.624
H11	C12	C16	111.624	C12	C16	H13	110.545
C12	C16	H14	110.568	C12	C16	H15	110.568
H13	C16	H14	108.416	H13	C16	H15	108.416
H14	C16	H15	108.250

All results from a given calculation for C₅H₁₀S (3-Ethylthio-1-propene)

using model chemistry: LSDA/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	H	0.206
2	H	0.231
3	C	-0.420
4	H	0.216
5	C	-0.157
6	H	0.256
7	H	0.256
8	C	-0.744
9	S	0.288
10	H	0.244
11	H	0.244
12	C	-0.680
13	H	0.228
14	H	0.236
15	H	0.236
16	C	-0.640

	x	y	z	Total
	1.425	-1.397	0.000	1.995
CHELPG
AIM
ESP

	x	y	z
x	13.224	1.239	0.000
y	1.239	10.396	0.000
z	0.000	0.000	5.965

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10S (3-Ethylthio-1-propene)

using model chemistry: LSDA/3-21G

States and conformations

All results from a given calculation for C₅H₁₀S (3-Ethylthio-1-propene)